N-methyl-5-[(1,2-oxazol-3-ylmethyl)amino]-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 668648
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(c2c(n(n1)CCc1ccccc1)CCC(C2)NCc1nocc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)NCc1nocc1)CCc1ccccc1
• InChI: InChI=1S/C21H25N5O2/c1-22-21(27)20-18-13-16(23-14-17-10-12-28-25-17)7-8-19(18)26(24-20)11-9-15-5-3-2-4-6-15/h2-6,10,12,16,23H,7-9,11,13-14H2,1H3,(H,22,27)
• InChIKey: HUHANQCGHWSFDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-[(1,2-oxazol-3-ylmethyl)amino]-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-methyl-5-[(1,2-oxazol-3-ylmethyl)amino]-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[(3-isoxazolylmethyl)amino]-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.186361
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.016090956
• LogD (pH = 7.4): 1.7101701
• Log P: 2.200225
• 摩尔折射率: 119.0798 cm^3
• 极化性: 40.37172 Å^3
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.65
• LOG S: -4.6
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 7